Bottom Line:
The effect of uni-axial strain on the electronic properties of (8,0) zigzag and (5,5) armchair boron nitride nanotubes (BNNT) is addressed by density functional theory calculation.The stress-strain profiles indicate that these two BNNTS of differing types display very similar mechanical properties, but there are variations in HOMO-LUMO gaps at different strains, indicating that the electronic properties of BNNTs not only depend on uni-axial strain, but on BNNT type.The variations in nanotube geometries, partial density of states of B and N atoms, B and N charges are also discussed for (8,0) and (5,5) BNNTs at different strains.

ABSTRACTThe effect of uni-axial strain on the electronic properties of (8,0) zigzag and (5,5) armchair boron nitride nanotubes (BNNT) is addressed by density functional theory calculation. The stress-strain profiles indicate that these two BNNTS of differing types display very similar mechanical properties, but there are variations in HOMO-LUMO gaps at different strains, indicating that the electronic properties of BNNTs not only depend on uni-axial strain, but on BNNT type. The variations in nanotube geometries, partial density of states of B and N atoms, B and N charges are also discussed for (8,0) and (5,5) BNNTs at different strains.

Mentions:
In order to investigate material properties for armchair and zigzag BNNTs at different strains, (8,0) and (5,5) BNNTs of close radii are used. Although the results of other armchair and zigzag BNNTs are not shown in this study, the results are very similar for BNNTs of the same type. Figure 2 shows the profiles of axial stress and HOMO-LUMO (highest occupied molecular orbital and lowest unoccupied molecular orbital) gap at different strains for (8,0) armchair and (5,5) BNNTs. The stress on the m plane of the nanotube in the n-direction is calculated by [32].

Mentions:
In order to investigate material properties for armchair and zigzag BNNTs at different strains, (8,0) and (5,5) BNNTs of close radii are used. Although the results of other armchair and zigzag BNNTs are not shown in this study, the results are very similar for BNNTs of the same type. Figure 2 shows the profiles of axial stress and HOMO-LUMO (highest occupied molecular orbital and lowest unoccupied molecular orbital) gap at different strains for (8,0) armchair and (5,5) BNNTs. The stress on the m plane of the nanotube in the n-direction is calculated by [32].

Bottom Line:
The effect of uni-axial strain on the electronic properties of (8,0) zigzag and (5,5) armchair boron nitride nanotubes (BNNT) is addressed by density functional theory calculation.The stress-strain profiles indicate that these two BNNTS of differing types display very similar mechanical properties, but there are variations in HOMO-LUMO gaps at different strains, indicating that the electronic properties of BNNTs not only depend on uni-axial strain, but on BNNT type.The variations in nanotube geometries, partial density of states of B and N atoms, B and N charges are also discussed for (8,0) and (5,5) BNNTs at different strains.

ABSTRACTThe effect of uni-axial strain on the electronic properties of (8,0) zigzag and (5,5) armchair boron nitride nanotubes (BNNT) is addressed by density functional theory calculation. The stress-strain profiles indicate that these two BNNTS of differing types display very similar mechanical properties, but there are variations in HOMO-LUMO gaps at different strains, indicating that the electronic properties of BNNTs not only depend on uni-axial strain, but on BNNT type. The variations in nanotube geometries, partial density of states of B and N atoms, B and N charges are also discussed for (8,0) and (5,5) BNNTs at different strains.